(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline

C32H42IrNO2- — CID 170527256

About (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline

(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline (PubChem CID 170527256) has the molecular formula C32H42IrNO2- and a molecular weight of 664.91 g/mol. Its IUPAC name is (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline.

Molecular Properties

• Compound Name: (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline
• PubChem CID: 170527256
• Molecular Formula: C32H42IrNO2-
• Molecular Weight: 664.91 g/mol
• Exact Mass: 665.29
• IUPAC Name: (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline
• SMILES: CC(C)C1CCCC2C[C@H](C(C)C)C(O)C2C1O.Cc1ccc2cnc(-c3[c-]cccc3)cc2c1.[Ir]
• InChI: InChI=1S/C16H12N.C16H30O2.Ir/c1-12-7-8-14-11-17-16(10-15(14)9-12)13-5-3-2-4-6-13;1-9(2)12-7-5-6-11-8-13(10(3)4)16(18)14(11)15(12)17;/h2-5,7-11H,1H3;9-18H,5-8H2,1-4H3;/q-1;;/t;11?,12?,13-,14?,15?,16?;/m.1./s1
• InChIKey: MGPWOFQNJSWQMN-XWDXSQSBSA-N
• XLogP: 7.08
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.91
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline?

The IUPAC name of (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline (CID 170527256) is (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline.

What is the SMILES notation for (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline?

The canonical SMILES for (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline is CC(C)C1CCCC2C[C@H](C(C)C)C(O)C2C1O.Cc1ccc2cnc(-c3[c-]cccc3)cc2c1.[Ir].

What is the InChIKey of (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline?

The InChIKey is MGPWOFQNJSWQMN-XWDXSQSBSA-N. The full InChI is InChI=1S/C16H12N.C16H30O2.Ir/c1-12-7-8-14-11-17-16(10-15(14)9-12)13-5-3-2-4-6-13;1-9(2)12-7-5-6-11-8-13(10(3)4)16(18)14(11)15(12)17;/h2-5,7-11H,1H3;9-18H,5-8H2,1-4H3;/q-1;;/t;11?,12?,13-,14?,15?,16?;/m.1./s1.

What are the key properties of (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline?

(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline has a molecular weight of 664.91 g/mol, XLogP of 7.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline is sourced from PubChem (CID 170527256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).